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Materials Data on Cs8Na4Y3HoCl24 by Materials Project

Cs8Na4HoY3Cl24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with four NaCl6 octahedra, and faces with four YCl6 octahedra. There are ten shorter (3.85 Å) and two longer (3.86 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one HoCl6 octahedra, faces with three YCl6 octahedra, and faces with four NaCl6 octahedra. There are ten shorter (3.85 Å) and two longer (3.86 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with two equivalent HoCl6 octahedra, faces with two equivalent YCl6 octahedra, and faces with four NaCl6 octahedra. There are ten shorter (3.85 Å) and two longer (3.86 Å) Cs–Cl bond lengths. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six YCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent HoCl6 octahedra, corners with four YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.82 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent HoCl6 octahedra, corners with four equivalent YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.82 Å) Na–Cl bond lengths. Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CaAl2Si2(ClO4)2 by Materials Project

CaAl2Si2(O4Cl)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Ca–O bond lengths are 2.32 Å. All Ca–Cl bond lengths are 2.85 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Ca–O bond lengths are 2.39 Å. All Ca–Cl bond lengths are 2.81 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.46 Å) and three longer (2.85 Å) Ca–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded to two Ca and two equivalent Al atoms to form distorted edge-sharing OCa2Al2 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ca atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ca atom.

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Materials Data on Cs2TmCl4 by Materials Project

Cs2TmCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.77 Å. Tm is bonded to six Cl atoms to form corner-sharing TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.66 Å) and two longer (2.69 Å) Tm–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tm atoms to form a mixture of distorted face, edge, and corner-sharing ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl site, Cl is bonded to five equivalent Cs and one Tm atom to form distorted ClCs5Tm octahedra that share corners with seventeen ClCs4Tm2 octahedra, edges with eight equivalent ClCs5Tm octahedra, and faces with four equivalent ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

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Materials Data on NCl2O11 by Materials Project

(NO2)2O2(ClO4)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four water molecules; and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.52 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce(ClO)3 by Materials Project

Ce(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are one shorter (2.04 Å) and two longer (2.38 Å) Ce–O bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.79–2.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ce atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 2.32 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ce and two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce18C18Cl11 by Materials Project

Ce18C18Cl11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ce+3.06+ sites. In the first Ce+3.06+ site, Ce+3.06+ is bonded to five C+2.44- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.33–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the second Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.20 Å. In the third Ce+3.06+ site, Ce+3.06+ is bonded in a 8-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.17 Å. In the fourth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.30–2.88 Å. There are a spread of Ce–Cl bond distances ranging from 3.09–3.24 Å. In the fifth Ce+3.06+ site, Ce+3.06+ is bonded in a 9-coordinate geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.30 Å. In the sixth Ce+3.06+ site, Ce+3.06+ is bonded in a 1-coordinate geometry to five C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.23 Å. In the seventh Ce+3.06+ site, Ce+3.06+ is bonded in a distorted q4 geometry to six C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.56–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.25 Å. In the eighth Ce+3.06+ site, Ce+3.06+ is bonded in a 2-coordinate geometry to four C+2.44- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.04–3.41 Å. In the ninth Ce+3.06+ site, Ce+3.06+ is bonded in a 6-coordinate geometry to four C+2.44- and two Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.31–2.63 Å. There are one shorter (3.02 Å) and one longer (3.21 Å) Ce–Cl bond lengths. There are nine inequivalent C+2.44- sites. In the first C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the second C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the third C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. The C–C bond length is 1.39 Å. In the fourth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the fifth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.40 Å. In the sixth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. The C–C bond length is 1.39 Å. In the seventh C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. In the eighth C+2.44- site, C+2.44- is bonded to five Ce+3.06+ and one C+2.44- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the ninth C+2.44- site, C+2.44- is bonded in a 6-coordinate geometry to five Ce+3.06+ and one C+2.44- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.06+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.06+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.06+ atoms.

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Materials Data on BaCl2O11 by Materials Project

BaO11Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Both O–O bond lengths are 1.47 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. The O–O bond length is 1.47 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.

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Materials Data on SnCl3O4 by Materials Project

(SnOCl3)2(O2)3 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trioxidane molecules and two SnOCl3 clusters. In each SnOCl3 cluster, Sn is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing SnCl3O2 trigonal bipyramids. There are one shorter (2.11 Å) and one longer (2.14 Å) Sn–O bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.33–2.37 Å. O is bonded in a bent 120 degrees geometry to two equivalent Sn atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrSn2Cl6O5 by Materials Project

SrSn2O5Cl6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrSn2O5Cl6 ribbons oriented in the (0, 0, 1) direction. Sr is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.31–2.88 Å. Sn is bonded in a tetrahedral geometry to one O and three Cl atoms. The Sn–O bond length is 1.90 Å. There are a spread of Sn–Cl bond distances ranging from 2.33–2.41 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one Sn atom. In the second O site, O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Sr atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrSn2Cl6O5 by Materials Project

SrSn2O5Cl6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrSn2O5Cl6 ribbons oriented in the (1, 0, 1) direction. Sr is bonded to five O atoms to form distorted SrO5 trigonal bipyramids that share corners with two equivalent SnCl3O tetrahedra. There are a spread of Sr–O bond distances ranging from 2.32–2.91 Å. Sn is bonded to one O and three Cl atoms to form SnCl3O tetrahedra that share a cornercorner with one SrO5 trigonal bipyramid. The Sn–O bond length is 1.90 Å. There are a spread of Sn–Cl bond distances ranging from 2.35–2.40 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Sr and one Sn atom. In the second O site, O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Sr atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsMnCl3O2 by Materials Project

CsMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing CsCl8O4 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.52 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.65–3.84 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.05 Å. There are two shorter (2.29 Å) and two longer (2.62 Å) Mn–Cl bond lengths. O is bonded in a 1-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two equivalent Mn atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2Cl5O2 by Materials Project

Zn2Cl5O2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight oxygen molecules and one Zn2Cl5 framework. In the Zn2Cl5 framework, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.32 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Zn atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaClO3 by Materials Project

BaO3Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaO3Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. In the sixth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Yb4Cl2O13 by Materials Project

Yb4O13Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.71 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.83 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.80 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a T-shaped geometry to two Yb and one Cl atom. The O–Cl bond length is 1.67 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Yb and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Yb and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded to three Yb and one Cl atom to form distorted corner-sharing OYb3Cl trigonal pyramids. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. The O–O bond length is 1.44 Å. In the eighth O site, O is bonded to three Yb and one O atom to form distorted corner-sharing OYb3O trigonal pyramids. The O–O bond length is 1.51 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.41 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Yb and two O atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Yb and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

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Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on CsUCl4O3 by Materials Project

CsUO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two O and eight Cl atoms. There are one shorter (3.25 Å) and one longer (3.28 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–3.86 Å. U is bonded in a 3-coordinate geometry to three O and six Cl atoms. There are a spread of U–O bond distances ranging from 1.85–1.94 Å. There are a spread of U–Cl bond distances ranging from 2.77–3.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent U atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Cs and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs11Tl6Cl29 by Materials Project

Cs11Tl6Cl29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent CsCl12 cuboctahedra and faces with six TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.61–4.04 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–3.89 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. In the second Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with two equivalent TlCl6 octahedra and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tl–Cl bond distances ranging from 2.48–3.08 Å. In the third Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form TlCl6 octahedra that share corners with three TlCl6 octahedra and faces with two equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Tl–Cl bond distances ranging from 2.57–2.79 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tl3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Tl3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Tl3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Tl3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eleventh Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing ClCs4Tl2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIClO13 by Materials Project

PrO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one PrO7I sheet oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the PrO7I sheet, Pr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.25–2.73 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.05 Å) O–I bond lengths. In the fourth O site, O is bonded in a water-like geometry to one Pr and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.94 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗